LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-739-g2644e7f6fa-modified)
  using 1 OpenMP thread(s) per MPI task
units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
kspace_style pppm 1.0e-4

comm_modify vel yes
read_data data.ethanol
Reading data file ...
  orthogonal box = (-14.013845 -14.027809 -14.018882) to (14.01693 14.01773 14.08573)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  3000 atoms
  scanning bonds ...
  5 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  9 = max dihedrals/atom
  orthogonal box = (-14.013845 -14.027809 -14.018882) to (14.01693 14.01773 14.08573)
  1 by 1 by 1 MPI processor grid
  reading bonds ...
  2750 bonds
  reading angles ...
  3250 angles
  reading dihedrals ...
  3000 dihedrals
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0.5     
  special bond factors coul:  0        0        0.5     
     5 = max # of 1-2 neighbors
     6 = max # of 1-3 neighbors
    10 = max # of 1-4 neighbors
    11 = max # of special neighbors
  special bonds CPU = 0.001 seconds
  read_data CPU = 0.022 seconds

pair_coeff    1    1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff    1    2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
pair_coeff    1    3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff    1    4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff    1    5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff    2    2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff    2    3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff    2    4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff    2    5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff    3    3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff    3    4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff    3    5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff    4    4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff    4    5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff    5    5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff    *  6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff    1    1 thole 2.051000
pair_coeff    1    2 thole 1.580265
pair_coeff    1    4 thole 1.416087
pair_coeff    1    6 thole 2.051000
pair_coeff    1    7 thole 1.580265
pair_coeff    1    8 thole 1.416087
pair_coeff    2    2 thole 1.217570
pair_coeff    2    4 thole 1.091074
pair_coeff    2    6 thole 1.580265
pair_coeff    2    7 thole 1.217570
pair_coeff    2    8 thole 1.091074
pair_coeff    4    4 thole 0.977720
pair_coeff    4    6 thole 1.416087
pair_coeff    4    7 thole 1.091074
pair_coeff    4    8 thole 0.977720
pair_coeff    6    6 thole 2.051000
pair_coeff    6    7 thole 1.580265
pair_coeff    6    8 thole 1.416087
pair_coeff    7    7 thole 1.217570
pair_coeff    7    8 thole 1.091074
pair_coeff    8    8 thole 0.977720

group gETHANOL molecule 1:250
3000 atoms in group gETHANOL
group gATOMS type 1 2 3 4 5
2250 atoms in group gATOMS
group gDRUDES type 6 7 8
750 atoms in group gDRUDES

neighbor 2.0 bin

variable vTEMP   equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS  equal 1.0

velocity gATOMS  create ${vTEMP} 12345
velocity gATOMS  create 300 12345
velocity gDRUDES create ${vTEMP_D} 12345
velocity gDRUDES create 1 12345

fix fDRUDE all drude C C N C N D D D

fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
Finding SHAKE clusters ...
     250 = # of size 2 clusters
     250 = # of size 3 clusters
     250 = # of size 4 clusters
       0 = # of frozen angles
  find clusters CPU = 0.000 seconds

fix fNPT all tgnpt/drude temp ${vTEMP} ${vTEMP} 100.0 ${vTEMP_D} 20.0 iso ${vPRESS} ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 ${vTEMP} 100.0 ${vTEMP_D} 20.0 iso ${vPRESS} ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 300 100.0 ${vTEMP_D} 20.0 iso ${vPRESS} ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 300 100.0 1 20.0 iso ${vPRESS} ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 300 100.0 1 20.0 iso 1 ${vPRESS} 1000
fix fNPT all tgnpt/drude temp 300 300 100.0 1 20.0 iso 1 1 1000

compute cTEMP all temp/drude

thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2] f_fNPT[1] f_fNPT[2] f_fNPT[3]
thermo 20

timestep 0.5
run 2000
PPPM initialization ...
  using 12-bit tables for long-range coulomb
  G vector (1/distance) = 0.37973843
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.028997858
  estimated relative force accuracy = 8.7326188e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 50653 27000
Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule
Rebuild special list taking Drude particles into account
Old max number of 1-2 to 1-4 neighbors: 11
New max number of 1-2 to 1-4 neighbors: 11 (+0)
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair thole, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
TGNHC thermostat for Drude model
  DOFs of molecules, atoms and dipoles: 747.0 4500.0 2250.0
Per MPI rank memory allocation (min/avg/max) = 22.99 | 22.99 | 22.99 Mbytes
   Step          CPU           TotEng         KinEng          Temp          PotEng         E_bond        E_angle        E_dihed        E_impro         E_vdwl         E_coul         E_long         Press          Volume       c_cTEMP[1]     c_cTEMP[2]     f_fNPT[1]      f_fNPT[2]      f_fNPT[3]   
         0   0              13868.827      2013.3852      270.28772      11855.442      3145.896       51.880809      0.00019113234  0              8481.5109      514734.14     -514557.98      170210.19      22094.109      381.62759      10.134301      291.07893      396.91308      10.134301    
        20   0.27275315     9802.0004      5175.0939      694.7326       4626.9065      1138.6388      2334.7257      132.32135      0              1890.1205      514082.52     -514951.42      83148.663      22175.038      987.97885      9.565027       2458.1912      744.58226      9.565027     
        40   0.55048518     9235.278       5579.5869      749.03392      3655.6911      905.50828      1897.9797      277.48003      0              1696.6242      513843.83     -514965.74      60300.58       22359.787      1068.9505      1.5632511      2851.9591      773.68368      1.5632511    
        60   0.84194346     8671.8892      5504.7567      738.98831      3167.1325      829.06534      2052.5827      330.50295      0              997.94127      513948.25     -514991.2       48878.535      22600.438      1054.9063      0.86091861     3046.3155      725.03569      0.86091861   
        80   1.1234581      8041.455       5718.4601      767.67701      2322.9949      733.58677      1714.9273      332.16847      0              607.45721      513906.05     -514971.19      46156.899      22855.703      1095.9536      0.67476421     2911.1504      795.36156      0.67476421   
       100   1.4089803      7424.184       5485.2445      736.36889      1938.9395      725.61121      1556.2473      334.28428      0              311.33111      513993.29     -514981.82      35649.373      23094.997      1051.3109      0.52226973     2722.3778      774.61472      0.52226973   
       120   1.6824334      6864.2972      5106.0869      685.46872      1758.2103      639.80517      1608.9702      330.7119       0              225.63753      513930.12     -514977.04      28592.135      23302.575      978.67156      0.41481219     2531.1524      721.61219      0.41481219   
       140   1.9506514      6355.2415      4782.2345      641.99303      1573.0069      692.81777      1572.2236      329.75155      0              62.526729      513879.29     -514963.61      24166.913      23482.684      916.6136       0.35572112     2382.5955      673.87168      0.35572112   
       160   2.2229752      5871.6549      4610.4859      618.93657      1261.169       680.52379      1414.3474      329.28184      0             -159.78057      513987.52     -514990.72      27542.211      23647.419      883.68748      0.35918946     2123.8994      678.40142      0.35918946   
       180   2.4910218      5435.5686      4279.3183      574.47884      1156.2503      684.91654      1423.951       309.44796      0             -233.41401      513945.61     -514974.26      18688.316      23808.753      820.22154      0.3132208      1867.6728      646.89145      0.3132208    
       200   2.754105       5063.6935      3974.692       533.58416      1089.0015      610.82751      1398.9423      299.55771      0             -238.71273      514006.42     -514988.03      14346.599      23962.516      761.81108      0.34323376     1649.6269      614.94153      0.34323376   
       220   3.0156568      4729.6344      3862.1043      518.46977      867.53014      589.15407      1361.5836      291.68075      0             -382.15022      514000.76     -514993.5       14084.229      24106.002      740.2138       0.3757215      1480.85        617.76168      0.3757215    
       240   3.2856413      4425.1693      3701.2815      496.88005      723.88784      584.37462      1295.5071      282.13294      0             -468.1946       514014.29     -514984.22      13175.308      24240.893      709.3616       0.42726071     1335.038       605.97223      0.42726071   
       260   3.5481119      4147.8235      3444.1815      462.36556      703.64193      561.69814      1304.6663      277.46497      0             -505.18683      514062.51     -514997.51      9960.5462      24367.441      660.03655      0.51675081     1202.6788      570.39816      0.51663528   
       280   3.8082287      3906.0503      3263.379       438.09365      642.67132      612.03625      1258.9736      278.79081      0             -503.3673       513978.2      -514981.97      5911.2352      24482.777      625.29588      0.70430601     1076.194       550.86365      0.70430601   
       300   4.0574196      3688.6527      3138.7762      421.36629      549.87649      589.66558      1229.0182      274.52568      0             -529.41358      513980.02     -514993.93      8818.9039      24585          601.19083      1.2138923      967.42546      540.79667      1.2138923    
       320   4.3147053      3484.9764      3041.668       408.32997      443.30837      581.36147      1221.7612      276.40419      0             -581.91732      513938.29     -514992.59      9181.7719      24679.377      582.27803      1.9067031      865.20562      535.70024      1.9067031    
       340   4.5703694      3301.1108      2892.7325      388.33605      408.37835      575.39498      1150.676       289.75309      0             -522.13927      513897.14     -514982.44      7705.6757      24768.367      553.48142      2.4790769      782.86319      515.77303      2.4790769    
       360   4.8284988      3134.6009      2727.179       366.11126      407.42187      560.04838      1167.7894      290.81489      0             -534.37254      513917.26     -514994.12      5173.1556      24851.201      521.90964      2.0935475      720.92741      489.22063      2.0935475    
       380   5.0819798      2978.9739      2626.4581      352.58994      352.5158       565.92713      1159.8531      276.0161       0             -574.15215      513906.53     -514981.66      5406.7564      24926.52       502.85229      1.5076534      663.92563      476.44976      1.5078693    
       400   5.3238559      2830.4521      2571.091       345.15716      259.36109      608.49684      1122.792       254.35502      0             -631.46596      513898.27     -514993.09      6598.5431      24996.189      492.4367       1.0446741      619.49264      471.67253      1.0443545    
       420   5.5801972      2690.9014      2510.0923      336.96837      180.8091       579.44167      1054.4509      246.41309      0             -619.58605      513907.01     -514986.92      3344.1467      25062.431      480.89086      0.69995009     565.82         467.11321      0.69995009   
       440   5.8325054      2568.0899      2415.0985      324.21588      152.99148      549.5619       1062.4141      248.31034      0             -625.52132      513895.56     -514977.34      1508.2391      25122.432      462.77325      0.48306703     522.56132      453.15694      0.48306703   
       460   6.0836917      2452.8302      2374.2588      318.73334      78.571467      560.62566      1025.27        241.10948      0             -664.87839      513904.8      -514988.36      2645.1503      25175.119      454.98141      0.39620074     489.05783      449.62804      0.39620074   
       480   6.3268772      2343.6518      2309.926       310.09696      33.725822      543.6775       1036.7357      236.66648      0             -646.19771      513846.07     -514983.23      4840.3588      25223.454      442.64236      0.41089965     466.91667      438.90791      0.41089965   
       500   6.577443       2237.0858      2186.7572      293.56212      50.328535      569.29811      1077.7891      237.78132      0             -644.20272      513802.59     -514992.93      3147.6499      25270.717      419.03812      0.39337839     448.26713      414.46502      0.3935249    
       520   6.8281617      2139.9263      2184.6589      293.28042     -44.732559      598.44694      949.76188      230.75687      0             -639.80841      513811.79     -514995.68      89.394162      25315.104      418.61963      0.43122985     424.93049      417.85111      0.43122985   
       540   7.0689877      2047.6904      2096.7072      281.47332     -49.016848      603.2351       994.03346      236.2398       0             -642.85496      513760.61     -515000.28      2488.0011      25353.845      401.68266      0.60956331     402.80185      401.76467      0.60956331   
       560   7.3219372      1959.8214      2108.095       283.00208     -148.27357      556.77744      933.83225      228.2301       0             -640.7141       513772.73     -514999.13      3943.0337      25390.643      403.78569      0.79630349     387.29123      406.79296      0.79630349   
       580   7.5576059      1877.9442      2032.3003      272.82698     -154.35605      567.35906      915.88763      217.43075      0             -638.21407      513777.18     -514994         990.19381      25427.431      389.08914      1.1848584      380.81495      390.72204      1.1848584    
       600   7.8125121      1802.009       2025.428       271.90441     -223.41899      546.62333      900.79506      214.83872      0             -668.01526      513782.42     -515000.08      13.172559      25461.023      387.51955      1.7732187      375.29466      389.80691      1.7735449    
       620   8.0624449      1729.218       1934.4681      259.69346     -205.25017      550.8145       913.19625      217.45758      0             -675.32892      513791.36     -515002.75      241.46623      25490.189      369.99161      1.9848639      365.94496      370.91002      1.9848639    
       640   8.301248       1658.2614      1869.4193      250.96096     -211.15791      560.61343      911.71952      213.95847      0             -665.2206       513766.86     -514999.09      3632.2007      25516.497      357.58455      1.8379606      353.56513      358.49017      1.8379606    
       660   8.5556296      1588.4129      1852.2328      248.65375     -263.81988      577.14806      856.06521      203.82759      0             -643.32146      513743.59     -515001.13      1748.8761      25544.14       354.40938      1.5590868      342.18142      356.67482      1.5598172    
       680   8.8045379      1522.8839      1803.3773      242.09512     -280.49333      569.25447      868.20873      207.93574      0             -667.28178      513741.85     -515000.46     -707.72148      25570.843      345.28528      0.99528276     329.40751      348.14988      0.99573954   
       700   9.0404875      1461.9086      1769.8231      237.59062     -307.91445      542.78915      861.81093      203.22993      0             -674.6857       513754.75     -514995.81      1167.0027      25593.85       338.96036      0.74444472     320.56334      342.24024      0.74429277   
       720   9.2853412      1403.7907      1774.9074      238.27317     -371.1167       533.63906      871.29802      186.94127      0             -661.23683      513696.54     -514998.3       1734.2593      25615.594      339.99858      0.59618518     315.3104       344.32317      0.59611879   
       740   9.534024       1347.6999      1788.2262      240.06116     -440.52628      551.45158      832.0842       172.99076      0             -679.30823      513685.29     -515003.03      1108.1099      25637.319      342.58495      0.51889286     311.98539      347.89287      0.51889286   
       760   9.7840081      1294.1947      1732.4033      232.56719     -438.20863      563.19204      825.21101      175.55579      0             -672.35108      513677.38     -515007.2      -2119.5641      25657.736      331.90129      0.47753089     305.28517      336.54067      0.47752677   
       780   10.022756      1243.7851      1720.8146      231.01146     -477.02953      565.27916      800.55177      187.88019      0             -663.80927      513643.09     -515010.02      142.68433      25673.52       329.67767      0.48227609     293.07877      335.97197      0.48263325   
       800   10.274615      1195.7437      1713.4504      230.02286     -517.7067       575.32236      793.40568      182.80906      0             -652.36176      513594.33     -515011.21      2568.7667      25687.823      328.22776      0.57138883     282.05008      336.11207      0.57138883   
       820   10.509379      1149.3584      1688.6334      226.69128     -539.27499      566.08167      783.49637      170.36226      0             -645.26564      513596.62     -515010.57      157.59715      25703.745      323.41249      0.70618426     274.89365      331.68223      0.70618426   
       840   10.76262       1107.3255      1626.5904      218.3623      -519.2649       557.08229      817.06877      161.2564       0             -661.6865       513616.67     -515009.66     -858.58481      25718.467      311.39907      0.98533271     274.34821      317.75711      0.98533271   
       860   10.995934      1067.0941      1619.3917      217.3959      -552.29762      567.54325      819.45197      157.15209      0             -653.6963       513563.92     -515006.66     -109.80446      25730.511      309.87743      1.3158201      279.27121      315.16465      1.3158201    
       880   11.248298      1028.7787      1622.6707      217.83609     -593.89204      579.77147      769.47374      163.3165       0             -641.56426      513545.68     -515010.57      2042.2218      25741.478      310.33763      1.7087277      277.87097      315.93399      1.7087277    
       900   11.484323      990.86165      1635.7188      219.58773     -644.85711      590.13558      742.05013      160.28927      0             -648.71179      513521.95     -515010.57     -615.80045      25753.729      312.79621      1.8084977      279.99206      318.45023      1.8084977    
       920   11.731079      953.67184      1657.2118      222.47307     -703.53995      574.33162      734.39542      151.57584      0             -657.5511       513506.26     -515012.55     -2391.9791      25763.891      316.97496      1.6720482      286.85524      322.18636      1.6717518    
       940   11.964058      917.39966      1532.5336      205.73561     -615.13399      576.98169      775.34891      162.71498      0             -639.43437      513524.28     -515015.03      563.06575      25770.087      293.26417      1.2279695      293.75753      293.37812      1.228144     
       960   12.220078      883.1901       1538.1234      206.48601     -654.93332      563.4474       761.31693      161.40873      0             -631.52913      513503.5      -515013.08      1369.9884      25776.252      294.44283      0.97811469     300.30332      293.66556      0.97769184   
       980   12.453135      851.45274      1537.642       206.42138     -686.18929      565.59477      756.76425      152.13595      0             -645.30896      513500.91     -515016.29     -206.33593      25783.673      294.46562      0.70960768     300.7411       293.62076      0.70987355   
      1000   12.700736      822.30844      1546.0403      207.54881     -723.73187      573.2736       705.33283      145.42764      0             -627.41038      513491.84     -515012.2      -1479.7805      25790.045      296.11415      0.619622       301.33173      295.44545      0.619622     
      1020   12.935465      795.42396      1551.6669      208.30416     -756.24296      597.48538      700.05523      143.20945      0             -630.99517      513445.06     -515011.06      748.63073      25794.096      297.22079      0.5542959      297.87353      297.31058      0.5542959    
      1040   13.171006      769.95406      1548.5864      207.89062     -778.63236      581.59903      723.94282      137.78074      0             -624.6129       513420.34     -515017.68      1356.6474      25798.74       296.65262      0.5020836      294.58401      297.19378      0.5020836    
      1060   13.410625      746.03089      1513.7333      203.21175     -767.70243      590.08438      718.26268      148.29556      0             -620.65247      513412.85     -515016.54     -986.27295      25804.594      289.93812      0.5792575      296.01916      289.12196      0.5792575    
      1080   13.651374      724.48759      1469.1152      197.22198     -744.62765      587.16255      750.94578      166.29065      0             -611.47081      513376.6      -515014.16     -1367.4155      25808.655      281.34146      0.68022342     297.8591       278.78686      0.68016103   
      1100   13.880899      705.17812      1476.2443      198.17901     -771.06614      596.23061      703.62067      166.64754      0             -604.85979      513382.36     -515015.06      321.88315      25810.541      282.63788      0.84408369     304.37012      279.219        0.84417342   
      1120   14.124726      688.08342      1517.3417      203.69616     -829.25829      589.93299      688.38158      158.9759       0             -610.36678      513357.69     -515013.87      1167.7369      25812.704      290.40314      1.1082772      307.82043      287.70547      1.1082772    
      1140   14.351201      672.41278      1512.5252      203.04956     -840.11237      612.0254       686.00016      154.43238      0             -600.27953      513324.59     -515016.88     -1122.7398      25815.997      289.32857      1.46113        307.8158       286.45258      1.46113      
      1160   14.595739      657.70902      1523.8779      204.57361     -866.16891      614.24315      687.09529      146.14945      0             -587.28446      513287.54     -515013.91     -1402.3859      25817.567      291.40811      1.687031       302.45574      289.76911      1.6871367    
      1180   14.823101      643.18708      1482.268       198.98767     -839.08092      608.16199      729.45355      146.43229      0             -580.91184      513267.89     -515010.1       958.36043      25817.222      283.44687      1.6508932      296.35221      281.49428      1.6507621    
      1200   15.065995      628.963        1508.6215      202.52551     -879.6585       610.80862      699.64428      147.6453       0             -580.97623      513256.73     -515013.51      847.19962      25818.01       288.57747      1.4675639      288.41955      288.79635      1.4679579    
      1220   15.299771      615.63284      1505.9174      202.1625      -890.28455      641.13042      705.44746      150.26276      0             -567.94679      513196.41     -515015.59     -980.91436      25819.842      288.19787      1.1437468      284.75815      288.96076      1.1444794    
      1240   15.528321      603.67016      1520.4312      204.11091     -916.76108      628.32264      681.92821      148.68293      0             -562.83905      513206.58     -515019.43     -1297.7416      25820.248      291.07047      0.93312202     284.9449       292.28086      0.93379219   
      1260   15.77004       593.08823      1548.3183      207.85462     -955.23004      639.11939      685.09248      145.9344       0             -567.48288      513161.15     -515019.05      365.78592      25818.875      296.51538      0.70238311     289.82736      297.82326      0.70238311   
      1280   16.004011      583.93904      1499.5078      201.30204     -915.56878      657.95874      716.53815      152.28472      0             -560.69545      513137.79     -515019.45      486.90562      25817.928      287.20583      0.59146052     294.9346       286.11433      0.59146052   
      1300   16.249825      575.87099      1518.4479      203.84466     -942.57692      655.63878      703.20327      145.01646      0             -550.41379      513124.22     -515020.24     -1071.8105      25817.613      290.83931      0.58534285     300.92165      289.35985      0.58536293   
      1320   16.477829      568.97939      1514.9832      203.37955     -946.00386      671.32082      728.11635      143.42391      0             -528.87842      513058.33     -515018.32     -1016.6777      25815.844      290.17987      0.57428589     307.46425      287.50418      0.57429034   
      1340   16.723952      562.86155      1524.6081      204.67164     -961.74658      675.98827      686.89329      142.48294      0             -528.11995      513079.17     -515018.16      1099.7244      25812.976      291.98457      0.66857936     312.21793      288.82059      0.6684563    
      1360   16.952544      557.9547       1550.9081      208.2023      -992.95343      666.91565      689.74076      143.71568      0             -523.54244      513047.85     -515017.63      908.01721      25811.692      296.97573      0.78667476     312.91436      294.52771      0.78723559   
      1380   17.199924      554.72919      1520.3888      204.10521     -965.65958      677.88103      709.85387      141.13467      0             -519.72819      513042.8      -515017.6      -374.50883      25811.734      291.04121      0.9824216      307.66967      288.47491      0.9824216    
      1400   17.429338      552.32558      1527.9365      205.11846     -975.61091      669.07617      705.90441      137.90136      0             -539.56306      513073.24     -515022.17     -1127.6461      25811.204      292.36175      1.2772857      301.1025       291.1057       1.2772857    
      1420   17.675938      550.83542      1480.2868      198.72171     -929.45141      676.4959       737.47586      148.40287      0             -551.33313      513083.04     -515023.54      98.12246       25809.275      283.15555      1.444451       298.29421      280.8313       1.444451     
      1440   17.90522       549.63948      1523.0421      204.46141     -973.40265      654.85164      713.42758      151.27863      0             -554.18728      513085.4      -515024.17      918.07477      25807.666      291.30886      1.5447657      297.74995      290.43384      1.5447657    
      1460   18.152869      548.59529      1494.3459      200.60907     -945.75058      671.80354      717.82577      150.64585      0             -547.31656      513084.1      -515022.81     -1301.5877      25807.065      285.8355       1.4799295      299.44773      283.76643      1.4799295    
      1480   18.387504      548.11324      1528.329       205.17115     -980.21571      653.7683       697.44288      148.75522      0             -554.10482      513094.26     -515020.34     -625.07898      25804.961      292.44319      1.2628134      301.96841      291.05697      1.2628134    
      1500   18.618763      548.88556      1544.5035      207.3425      -995.61792      647.02253      716.99858      138.6399       0             -565.84709      513089.19     -515021.62     -370.89852      25801.864      295.66302      0.9848221      302.92335      294.65492      0.9848221    
      1520   18.86323       550.17619      1523.3046      204.49664     -973.12838      644.90844      737.28307      132.03457      0             -555.36433      513087.03     -515019.02      275.33467      25798.487      291.67108      0.81696097     301.16437      290.28964      0.81696097   
      1540   19.098279      552.4978       1525.0173      204.72657     -972.51952      662.47132      716.93001      145.18595      0             -545.1953       513069.07     -515020.98     -482.1545       25795.592      292.05259      0.69289931     294.01846      291.92096      0.69289931   
      1560   19.346076      556.25486      1534.0282      205.93624     -977.7733       664.68435      708.73766      167.15934      0             -538.66801      513041.73     -515021.41     -1567.4021      25792.072      293.817        0.60655655     286.55928      295.21765      0.60655655   
      1580   19.575896      561.25333      1555.9489      208.879       -994.6956       652.17757      704.62522      165.8567       0             -547.80655      513049.48     -515019.03      141.64502      25786.78       298.02242      0.59918642     281.6822       300.93358      0.59918642   
      1600   19.810494      567.03444      1538.6997      206.56337     -971.66526      651.09903      724.32678      151.14374      0             -525.97174      513044.46     -515016.72      658.70169      25781.81       294.69984      0.6361967      278.25953      297.62539      0.6361967    
      1620   20.054504      573.70362      1521.6232      204.27093     -947.91957      672.55523      760.25682      139.72188      0             -510.4752       513005.21     -515015.19      350.62359      25778.135      291.38343      0.73605083     276.71105      294.01331      0.73605083   
      1640   20.289633      581.04405      1541.6683      206.9619      -960.62427      688.18326      736.2706       138.00583      0             -507.97306      513001.01     -515016.12     -1254.3892      25775.004      295.15535      0.9012084      277.27957      298.3195       0.9012084    
      1660   20.538418      588.8301       1532.278       205.70129     -943.44795      670.84644      748.57985      155.73678      0             -500.22937      512997.29     -515015.67      885.52557      25770.784      293.28216      1.0716612      277.24109      296.1405       1.0716612    
      1680   20.767649      597.29188      1534.1937      205.95845     -936.90178      687.10029      743.15317      170.02961      0             -503.46246      512981.98     -515015.71      1371.6014      25767.955      293.53772      1.3322356      279.16825      296.11874      1.3322356    
      1700   20.998134      605.64747      1585.2075      212.80683     -979.56005      696.8466       727.24619      164.80261      0             -514.75234      512966.52     -515020.23     -669.14362      25767.065      303.24768      1.4944356      287.85234      306.00548      1.4944356    
      1720   21.249278      613.25105      1579.5436      212.04648     -966.2926       687.92414      749.93631      160.36814      0             -526.12527      512980.62     -515019.01     -1303.5301      25765.427      302.15431      1.5121609      294.67378      303.59766      1.5121548    
      1740   21.479281      619.88564      1585.1531      212.79952     -965.26744      678.81676      751.16613      165.43313      0             -534.39406      512989.5      -515015.79     -203.74643      25762.035      303.26641      1.4263853      299.81857      304.04108      1.4265414    
      1760   21.722589      625.79335      1584.5297      212.71583     -958.73631      713.56721      735.20023      172.71236      0             -530.22852      512966.28     -515016.27      1373.13        25758.719      303.26413      1.1528367      307.14822      302.82215      1.1535873    
      1780   21.955154      630.94782      1584.2473      212.67793     -953.29948      682.13905      771.02314      165.45511      0             -530.9603       512979.53     -515020.48     -934.41366      25757.171      303.3309       0.87074105     312.17821      302.06586      0.87085787   
      1800   22.202495      635.85644      1618.7221      217.306       -982.86562      686.78284      755.69542      148.01043      0             -520.41603      512970.53     -515023.47     -714.18662      25754.662      309.96843      0.80393614     314.83825      309.36572      0.80417407   
      1820   22.432227      640.34034      1640.3002      220.20278     -999.9599       712.75153      730.12439      142.22191      0             -517.47331      512955.42     -515023         605.46649      25751.273      314.16045      0.67461151     320.72269      313.28047      0.67464631   
      1840   22.676175      643.66951      1623.6481      217.96731     -979.97864      705.37248      766.69605      144.68429      0             -496.93344      512919.93     -515019.73      814.65134      25748.938      310.99275      0.61733635     322.79692      309.23961      0.61729516   
      1860   22.906824      645.90893      1611.6245      216.35319     -965.71554      718.42677      789.2756       149.44729      0             -494.98982      512892.9      -515020.78     -722.49192      25747.78       308.66851      0.66229473     323.83007      306.35778      0.66219455   
      1880   23.154757      646.81497      1632.6154      219.17112     -985.80042      718.70788      749.47828      159.14974      0             -496.22836      512899.81     -515016.72     -1283.9605      25745.614      312.66768      0.72025357     325.03816      310.82262      0.72025357   
      1900   23.383178      646.80971      1651.8677      221.75565     -1005.058       719.52417      756.79251      158.00135      0             -503.12459      512881.51     -515017.77      1103.0777      25742.1        316.29121      0.87699308     323.98943      315.22417      0.87699308   
      1920   23.630378      645.92113      1660.1098      222.86212     -1014.1887      681.32271      753.07693      168.72941      0             -503.32083      512902.53     -515016.53      147.32209      25740.01       317.81108      1.0173874      322.1933       317.29544      1.0174561    
      1940   23.85993       643.45887      1612.2506      216.43724     -968.79169      710.7874       776.08422      182.73802      0             -513.48623      512893.39     -515018.3      -991.20206      25738.226      308.55893      1.1980392      316.97116      307.3667       1.1974082    
      1960   24.104693      639.96248      1596.3907      214.30812     -956.42819      728.73178      775.06042      182.85939      0             -480.06315      512855.89     -515018.91     -502.45194      25735.237      305.43021      1.4041498      303.38701      305.97197      1.4046288    
      1980   24.340509      635.3412       1611.1214      216.28565     -975.7802       728.47088      761.7276       171.66779      0             -464.62664      512843.01     -515016.03      606.68874      25731.763      308.21385      1.4981282      292.81037      310.97592      1.4992349    
      2000   24.569898      629.02413      1627.6141      218.49972     -998.58998      698.18583      770.62955      166.57638      0             -467.4169       512848.24     -515014.8       779.08337      25729.311      311.43172      1.3670533      284.81928      316.05696      1.3669672    
Loop time of 24.5699 on 1 procs for 2000 steps with 3000 atoms

Performance: 3.516 ns/day, 6.825 hours/ns, 81.400 timesteps/s, 244.201 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.205     | 16.205     | 16.205     |   0.0 | 65.95
Bond    | 0.92365    | 0.92365    | 0.92365    |   0.0 |  3.76
Kspace  | 3.1991     | 3.1991     | 3.1991     |   0.0 | 13.02
Neigh   | 0.83511    | 0.83511    | 0.83511    |   0.0 |  3.40
Comm    | 0.11362    | 0.11362    | 0.11362    |   0.0 |  0.46
Output  | 0.0077045  | 0.0077045  | 0.0077045  |   0.0 |  0.03
Modify  | 3.2696     | 3.2696     | 3.2696     |   0.0 | 13.31
Other   |            | 0.01652    |            |       |  0.07

Nlocal:           3000 ave        3000 max        3000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10675 ave       10675 max       10675 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         737451 ave      737451 max      737451 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 737451
Ave neighs/atom = 245.817
Ave special neighs/atom = 10.5
Neighbor list builds = 59
Dangerous builds = 0
Total wall time: 0:00:24
